Compound ID	CDAMM02669
Common name	N-prenylagmatine
IUPAC name	[amino-(4-azaniumylbutylamino)methylidene]-(3-methylbut-2-enyl)azanium
Molecular formula	C₁₀H₂₄N₄

Experimental data

Retention time	7.38
Adduct	[M+H]+
Actual mz	201.205
Theoretical mz	201.207
Error	11.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8022

Identifiers and class information

Inchi key	VACJHYSOFQSYAC-UHFFFAOYSA-P
Smiles	[NH2+]=C(NCC=C(C)C)NCCCC[NH3+]
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	25203666
PlantCyc ID	N-PRENYLAGMATINE
UNPD ID	UNPD162450
Coconut ID	CNP0249547
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	1
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	198.311
Computed dipole moment(dipole)	6.586
Total solvent accessible surface area (SASA)	523.761
Hydrophobic component of SASA (FOSA)	368.332
Hydrophilic component of SASA (FISA)	142.349
Pie component of the SASA (PISA)	13.081
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	847.503
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0511854
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0128078
Globularity descriptor (glob)	0.826912
Predicted polarizability in cubic angstroms (QPpolrz)	22.751
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.124
Predicted octanol/gas partition coefficient (QPlogPoct)	16.233
Predicted water/gas partition coefficient (QPlogPw)	10.55
Predicted octanol/water partition coefficient (QPlogPo/w)	0.935
Predicted aqueous solubility (QPlogS)	-1.322
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.644
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.121
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	110.384
Predicted brain/blood partition coefficient (QPlogBB)	-0.908
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	50.551
Predicted skin permeability, log Kp (QPlogKp)	-7.454
PM3 calculated ionization potential (IP(ev))	8.062
PM3 calculated electron affinity (EA(eV))	-1.14
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.433
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	68.984
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	82.259
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names